1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

C14H17N5O — CID 47390330

IUPAC1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C14H17N5O/c20-13(17-14-15-10-16-18-14)12-7-4-8-19(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,15,16,17,18,20)
InChIKeyPCYIYKMDRHTYFY-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.41
Rot. Bonds4

About 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 47390330) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID47390330
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C14H17N5O/c20-13(17-14-15-10-16-18-14)12-7-4-8-19(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,15,16,17,18,20)
InChIKeyPCYIYKMDRHTYFY-UHFFFAOYSA-N
XLogP1.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (CID 47390330) is 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncn[nH]1)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is PCYIYKMDRHTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-13(17-14-15-10-16-18-14)12-7-4-8-19(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,15,16,17,18,20).
What are the key properties of 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47390330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).